Gaussian 09 GINC-KIMIK2063 CBGUSER 000132892 EM64L-G09RevD.01 9-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 333.04436999999984 0 1 AuxInfo=1/0/N:17,15,16,13,14,8,10,12,9,11,1,7,3,4,5,6,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,12.1,14.2,15.2,16.2/rA:27IONN2N2N2N1CC3CCC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s6;s3;s3s4;s4s8;s1s2s5s9;s2;s12;s12;s13;s14;s15s16;s8;s8;s10;s10;s3;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13268.inp" -scrdir="/scratch/" chk=000132892.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000132892 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 127 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 126.9004000 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 2 3 3 3 4 4 5 5 6 8 8 8 9 10 10 12 12 13 13 14 14 15 15 16 16 17 11 11 12 8 9 22 9 10 6 11 7 10 18 19 11 20 21 13 14 15 23 16 24 17 25 17 26 27 2.1976 1.4281 1.3679 1.4327 1.3565 1.0123 1.3043 1.4991 1.2463 1.4759 1.1405 1.541 1.0938 1.0938 1.4964 1.0952 1.0952 1.3914 1.3914 1.3949 1.0836 1.3949 1.0864 1.3947 1.0862 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 11 8 8 9 9 6 3 3 3 10 10 18 3 3 4 4 4 4 8 8 20 1 1 1 2 2 5 2 2 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 2 3 3 3 4 5 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 12 9 22 22 10 11 10 18 19 18 19 19 4 11 11 8 20 21 20 21 21 2 5 9 5 9 9 13 14 14 15 23 23 16 24 24 17 25 25 17 26 26 16 27 27 120.18 109.2516 124.0616 126.6865 102.8384 117.6597 101.3316 111.4906 111.4968 111.451 111.4546 109.4452 118.5256 120.3017 121.1725 108.0526 109.3304 109.3436 110.8942 110.8964 108.3025 104.3961 105.9242 102.4515 121.2272 112.9089 107.961 119.7634 119.7548 120.4818 119.762 123.2221 117.0073 119.7598 120.4771 119.7631 119.9987 120.0354 119.9654 119.9933 119.9987 120.008 120.0044 120.0061 119.9895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A46 A47 5 5 6 6 7 7 12 12 -1 -2 179.7758 estimate D2E/DX2|estimate D2E/DX2 180.2602 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 12 12 12 11 11 9 9 9 22 22 22 8 8 22 22 10 10 9 9 9 6 6 6 3 3 3 18 18 18 19 19 19 3 3 3 4 4 4 2 2 14 14 2 2 13 13 12 12 23 23 12 12 24 24 13 13 25 25 14 14 26 26 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 11 11 11 12 12 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 1 5 9 13 14 10 18 19 10 18 19 4 11 4 11 3 11 8 20 21 1 2 9 4 20 21 4 20 21 4 20 21 1 2 5 1 2 5 15 23 15 23 16 24 16 24 17 25 17 25 17 26 17 26 16 27 16 27 15 27 15 27 -159.5044 -40.3692 89.9997 -30.0045 150.0499 0.1194 -118.5492 118.7949 179.943 61.2744 -61.3815 -0.0481 -179.8661 -179.8659 0.3162 -0.0531 179.7632 0.1261 -120.6614 120.9239 70.8422 -47.5386 -179.9986 -0.1495 119.6577 -119.9743 118.5476 -121.6451 -1.2772 -118.8554 0.9519 121.3199 -98.6642 13.0347 149.8083 81.5228 -166.7784 -30.0047 -179.9485 -1.0489 -0.0034 178.8962 179.9535 -0.0672 0.0084 179.9877 0.0046 179.7558 -178.9622 0.7889 -0.0145 179.999 -179.994 0.0195 -0.0108 179.947 -179.7622 0.1957 0.0158 -179.9421 -179.9978 0.0444 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 147 162 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7381 NPrTT= 37773 LenC2= 6858 LenP2D= 23130. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 191 RedAO= T EigKep= 8.25D-04 NBF= 191 NBsUse= 191 1.00D-06 EigRej= -1.00D+00 NBFU= 191 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00186 0.00446 0.00519 0.00767 0.01222 0.01547 0.02080 0.02153 0.02156 0.02158 0.02164 0.02166 0.02177 0.02187 0.02232 0.02270 0.03240 0.04332 0.04639 0.05563 0.05580 0.06001 0.07830 0.08275 0.08860 0.09953 0.11133 0.11422 0.11617 0.12524 0.13991 0.15305 0.15876 0.15955 0.15995 0.16001 0.16003 0.21467 0.21815 0.22069 0.22134 0.22442 0.22957 0.23917 0.24879 0.25314 0.26080 0.28243 0.30004 0.31610 0.32603 0.34167 0.34222 0.34316 0.34387 0.34491 0.35246 0.35253 0.35269 0.35330 0.35741 0.39885 0.41502 0.42375 0.42826 0.45638 0.46242 0.46551 0.46992 0.47353 0.50014 0.51822 0.62857 0.83542 1.33746 RFO step: Lambda=-9.38413999D-07. 1 2 3 0.00199602 0.00000259 0.00000000 0.00000276 0.00000177 0.00000177 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 4.40642 2.75267 2.72246 2.79671 2.62071 1.92279 2.49059 2.84885 2.40017 2.72523 2.23230 2.98389 2.09160 2.08820 2.85239 2.08815 2.08590 2.67007 2.66850 2.67432 2.06645 2.66471 2.06762 2.66866 2.07023 2.67540 2.06990 2.06897 2.08300 1.90865 2.18846 2.18056 1.84020 2.08856 1.75923 1.94192 1.94505 1.95685 1.96391 1.89526 2.04118 2.07561 2.16637 1.87196 1.89743 1.89923 1.95557 1.96013 1.87822 1.74362 1.93455 1.85843 2.01413 1.97450 1.92477 2.18310 1.97756 2.12247 2.06452 2.12370 2.09496 2.07980 2.07901 2.12436 2.11308 2.07447 2.09563 2.10069 2.08354 2.09896 2.08580 2.09901 2.09836 3.26012 2.96059 3.07429 -1.13434 1.10534 0.08369 -3.06905 0.07514 -2.00263 2.16247 3.10833 1.03057 -1.08752 -0.05528 3.09398 -3.08908 0.06018 0.00319 3.13668 0.04629 -2.07160 2.17068 1.08180 -0.88364 3.13543 -0.07298 2.00793 -2.15875 1.99396 -2.20832 -0.09182 -2.14669 -0.06579 2.05072 -1.21375 0.68423 2.96940 1.93610 -2.44910 -0.16394 3.13714 0.00037 0.00756 -3.12921 -3.13655 0.00029 -0.00566 3.13119 -0.00415 -3.14024 3.13270 -0.00339 0.00026 3.13946 -3.13647 0.00274 -0.00103 -3.13767 3.13500 -0.00164 0.00302 3.13966 -3.13616 0.00048 -0.00004 0.00021 0.00020 -0.00007 0.00003 0.00001 0.00001 -0.00003 0.00012 -0.00002 -0.00039 0.00003 0.00001 0.00002 0.00009 0.00001 0.00002 -0.00005 -0.00005 0.00003 0.00003 0.00007 0.00001 0.00008 0.00000 0.00000 0.00000 0.00002 -0.00018 0.00003 -0.00002 -0.00001 0.00004 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00005 0.00015 -0.00010 -0.00002 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00004 -0.00003 0.00005 -0.00004 0.00002 -0.00003 -0.00015 0.00008 0.00006 -0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00014 0.00011 0.00005 0.00002 -0.00004 -0.00003 -0.00003 0.00000 0.00000 0.00000 -0.00005 -0.00006 -0.00006 -0.00001 0.00003 0.00005 0.00008 0.00000 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00005 0.00003 -0.00003 -0.00002 0.00006 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00041 0.00041 0.00055 0.00002 0.00009 -0.00002 -0.00015 -0.00011 0.00006 -0.00005 -0.00013 -0.00022 -0.00011 -0.00007 -0.00010 -0.00008 0.00001 -0.00011 -0.00021 -0.00014 -0.00007 0.00002 -0.00003 -0.00001 -0.00005 -0.00010 -0.00006 -0.00001 -0.00084 0.00006 0.00029 -0.00045 0.00019 -0.00004 0.00000 0.00014 0.00003 -0.00001 -0.00024 0.00007 -0.00021 -0.00009 0.00030 -0.00001 0.00031 0.00003 -0.00017 -0.00009 -0.00005 -0.00018 0.00091 -0.00040 -0.00014 -0.00011 -0.00007 -0.00042 0.00008 0.00033 -0.00011 -0.00002 0.00013 -0.00021 0.00002 0.00019 -0.00014 0.00022 -0.00008 -0.00007 0.00014 -0.00007 0.00020 -0.00014 -0.00006 -0.00064 0.00026 0.00026 0.00117 0.00085 -0.00239 -0.00172 -0.00025 -0.00030 -0.00051 -0.00101 -0.00105 -0.00127 -0.00010 0.00009 0.00061 0.00080 0.00042 0.00022 -0.00055 -0.00052 -0.00065 -0.00010 -0.00040 -0.00006 0.00048 0.00076 0.00051 0.00064 0.00092 0.00066 0.00055 0.00082 0.00057 0.00088 0.00040 0.00006 0.00109 0.00061 0.00027 0.00080 0.00152 0.00007 0.00080 -0.00085 -0.00072 -0.00021 -0.00007 0.00026 0.00004 -0.00044 -0.00067 0.00001 0.00011 -0.00012 -0.00003 -0.00046 -0.00019 -0.00022 0.00004 0.00031 0.00005 0.00022 -0.00005 -0.00064 0.00013 0.00041 -0.00019 0.00023 0.00004 -0.00005 -0.00023 0.00019 0.00035 -0.00021 0.00024 0.00005 0.00007 0.00034 0.00003 0.00006 -0.00004 -0.00010 0.00006 0.00006 0.00018 -0.00001 0.00019 0.00001 -0.00003 0.00002 0.00004 -0.00008 -0.00010 -0.00023 -0.00010 0.00004 -0.00043 0.00007 0.00007 -0.00007 0.00015 -0.00010 -0.00010 0.00004 0.00036 -0.00041 -0.00002 -0.00010 0.00001 0.00001 0.00019 -0.00011 0.00066 -0.00046 0.00049 -0.00037 0.00027 -0.00043 -0.00050 0.00033 0.00016 -0.00006 -0.00002 0.00008 -0.00006 0.00015 -0.00009 -0.00005 0.00016 -0.00011 -0.00004 0.00006 -0.00002 0.00005 -0.00002 -0.00003 -0.00055 0.00089 -0.00009 -0.00039 -0.00111 0.00138 0.00051 -0.00025 -0.00049 -0.00036 -0.00454 -0.00478 -0.00465 -0.00027 0.00055 0.00400 0.00482 0.00066 -0.00020 -0.00077 -0.00073 -0.00055 -0.00036 -0.00066 -0.00031 0.00060 0.00048 0.00049 0.00079 0.00067 0.00068 0.00069 0.00057 0.00058 -0.00218 -0.00101 -0.00168 -0.00130 -0.00013 -0.00080 -0.00072 -0.00114 0.00021 -0.00020 0.00087 0.00068 0.00003 -0.00015 -0.00042 -0.00025 -0.00001 0.00016 -0.00008 -0.00023 0.00011 -0.00004 0.00037 0.00002 0.00021 -0.00015 -0.00012 0.00024 0.00003 0.00039 -0.00105 0.00054 0.00096 -0.00017 0.00032 0.00002 -0.00020 -0.00034 0.00025 0.00031 -0.00034 0.00002 -0.00006 0.00000 0.00025 -0.00004 0.00006 -0.00015 -0.00031 -0.00008 -0.00001 0.00020 -0.00004 0.00018 -0.00004 -0.00013 -0.00003 0.00003 -0.00092 -0.00004 0.00006 -0.00054 0.00023 -0.00046 0.00007 0.00021 -0.00004 0.00014 -0.00034 -0.00003 -0.00017 0.00027 -0.00011 -0.00002 0.00021 0.00003 -0.00015 0.00011 -0.00016 0.00048 0.00045 0.00009 -0.00051 0.00016 -0.00050 -0.00091 0.00041 0.00050 -0.00018 -0.00004 0.00021 -0.00027 0.00017 0.00010 -0.00019 0.00037 -0.00019 -0.00011 0.00020 -0.00009 0.00025 -0.00016 -0.00009 -0.00119 0.00115 0.00016 0.00078 -0.00026 -0.00102 -0.00121 -0.00050 -0.00079 -0.00087 -0.00555 -0.00584 -0.00592 -0.00037 0.00064 0.00460 0.00562 0.00109 0.00002 -0.00133 -0.00125 -0.00119 -0.00045 -0.00106 -0.00037 0.00108 0.00124 0.00100 0.00143 0.00158 0.00134 0.00124 0.00139 0.00115 -0.00130 -0.00060 -0.00162 -0.00021 0.00049 -0.00053 0.00008 0.00038 0.00028 0.00059 0.00002 -0.00004 -0.00018 -0.00023 -0.00015 -0.00021 -0.00045 -0.00051 -0.00007 -0.00012 -0.00002 -0.00007 -0.00008 -0.00017 -0.00002 -0.00011 0.00019 0.00028 0.00025 0.00034 4.40537 2.75322 2.72343 2.79653 2.62103 1.92282 2.49038 2.84852 2.40042 2.72554 2.23197 2.98391 2.09154 2.08820 2.85264 2.08811 2.08596 2.66992 2.66819 2.67424 2.06644 2.66490 2.06759 2.66884 2.07019 2.67528 2.06987 2.06900 2.08209 1.90861 2.18851 2.18002 1.84043 2.08809 1.75930 1.94213 1.94501 1.95698 1.96357 1.89523 2.04101 2.07589 2.16626 1.87194 1.89765 1.89926 1.95542 1.96023 1.87806 1.74411 1.93501 1.85852 2.01362 1.97466 1.92427 2.18219 1.97798 2.12296 2.06435 2.12366 2.09517 2.07953 2.07918 2.12446 2.11289 2.07484 2.09544 2.10057 2.08374 2.09887 2.08605 2.09886 2.09827 3.25893 2.96174 3.07446 -1.13357 1.10508 0.08267 -3.07025 0.07464 -2.00342 2.16159 3.10279 1.02473 -1.09344 -0.05565 3.09463 -3.08448 0.06580 0.00428 3.13670 0.04497 -2.07284 2.16949 1.08135 -0.88470 3.13506 -0.07190 2.00916 -2.15776 1.99538 -2.20674 -0.09048 -2.14545 -0.06439 2.05187 -1.21505 0.68363 2.96778 1.93589 -2.44861 -0.16446 3.13722 0.00075 0.00784 -3.12862 -3.13654 0.00026 -0.00584 3.13096 -0.00430 -3.14045 3.13225 -0.00390 0.00019 3.13934 -3.13648 0.00267 -0.00111 -3.13784 3.13498 -0.00175 0.00321 3.13994 -3.13591 0.00082 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000385 0.000058 0.007314 0.001997 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.715589e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 2 3 3 3 4 4 5 5 6 8 8 8 9 10 10 12 12 13 13 14 14 15 15 16 16 17 11 11 12 8 9 22 9 10 6 11 7 10 18 19 11 20 21 13 14 15 23 16 24 17 25 17 26 27 2.3318 1.4567 1.4407 1.48 1.3868 1.0175 1.318 1.5075 1.2701 1.4421 1.1813 1.579 1.1068 1.105 1.5094 1.105 1.1038 1.4129 1.4121 1.4152 1.0935 1.4101 1.0941 1.4122 1.0955 1.4158 1.0953 1.0949 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 11 8 8 9 9 6 3 3 3 10 10 18 3 3 4 4 4 4 8 8 20 1 1 1 2 2 5 2 2 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 2 3 3 3 4 5 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 12 9 22 22 10 11 10 18 19 18 19 19 4 11 11 8 20 21 20 21 21 2 5 9 5 9 9 13 14 14 15 23 23 16 24 24 17 25 25 17 26 26 16 27 27 119.3474 109.3575 125.3892 124.9372 105.4356 119.6654 100.7963 111.2638 111.4433 112.1191 112.5239 108.5903 116.9508 118.9239 124.1237 107.2555 108.715 108.8176 112.0459 112.3069 107.614 99.9023 110.8417 106.4801 115.4011 113.1307 110.2815 125.0826 113.306 121.6083 118.2885 121.6788 120.0321 119.1637 119.1187 121.7171 121.0703 118.8583 120.0707 120.3605 119.378 120.2614 119.5074 120.2646 120.2274 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A46 5 6 7 12 -1 186.791 -DE/DX|=|-0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 12 12 12 11 11 9 9 9 22 22 22 8 8 22 22 10 10 9 9 9 6 6 6 3 3 3 18 18 18 19 19 19 3 3 3 4 4 4 2 2 14 14 2 2 13 13 12 12 23 23 12 12 24 24 13 13 25 25 14 14 26 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 11 11 11 12 12 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 1 5 9 13 14 10 18 19 10 18 19 4 11 4 11 3 11 8 20 21 1 2 9 4 20 21 4 20 21 4 20 21 1 2 5 1 2 5 15 23 15 23 16 24 16 24 17 25 17 25 17 26 17 26 16 27 16 27 15 27 15 176.1439 -64.9931 63.3315 4.7948 -175.8434 4.3049 -114.7422 123.9002 178.0945 59.0473 -62.3102 -3.1674 177.2721 -176.9915 3.4481 0.183 179.7183 2.6525 -118.6938 124.3711 61.9825 -50.6289 179.6469 -4.1815 115.0456 -123.6875 114.2452 -126.5277 -5.2608 -122.9964 -3.7693 117.4975 -69.5429 39.2037 170.1338 110.9304 -140.323 -9.3929 179.7447 0.0211 0.4329 -179.2908 -179.7113 0.0169 -0.3245 179.4037 -0.2379 -179.9227 179.4905 -0.1943 0.0146 179.8777 -179.7063 0.1568 -0.0589 -179.7752 179.6221 -0.0942 0.173 179.8894 -179.6889 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 333.04436999999984 AuxInfo=1/0/N:17,15,16,13,14,8,10,12,9,11,1,7,3,4,5,6,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,12.1,14.2,15.2,16.2/rA:27IONN2N2N2N1CC3CCC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s6;s3;s3s4;s4s8;s1s2s5s9;s2;s12;s12;s13;s14;s15s16;s8;s8;s10;s10;s3;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.903346 0.000000 3.712223 2.754950 0.000000 3.484516 3.643194 2.287165 0.000000 2.964382 2.530506 3.624023 2.720675 0.000000 3.348910 2.949761 4.709319 3.948739 1.246284 0.000000 4.016300 3.673592 5.757710 5.080390 2.386819 1.140545 0.000000 4.742525 4.171051 1.432723 2.460451 4.613576 5.803770 6.908931 0.000000 2.913151 2.437685 1.356495 1.304302 2.404078 3.566104 4.666296 2.274724 0.000000 4.603192 4.584611 2.301082 1.499125 4.148568 5.391433 6.529825 1.540995 2.194888 0.000000 2.197575 1.428116 2.475368 2.441465 1.475945 2.332263 3.335998 3.697292 1.496357 3.651817 0.000000 4.210894 1.367917 3.431012 4.363880 3.002845 3.242019 3.817464 4.745191 3.252503 5.216218 2.423814 0.000000 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.83005 -14.18131 -14.09967 -14.07604 -14.02868 -13.98048 -10.07209 -9.98239 -9.98099 -9.94038 -9.92261 -9.91868 -9.91814 -9.91758 -9.91601 -9.91253 -1.09561 -1.03742 -0.94699 -0.93223 -0.80573 -0.80315 -0.75819 -0.69964 -0.69799 -0.67580 -0.62946 -0.60246 -0.57197 -0.56938 -0.56061 -0.53456 -0.52807 -0.48877 -0.47351 -0.46415 -0.45329 -0.44385 -0.41932 -0.41270 -0.40503 -0.39818 -0.39156 -0.38651 -0.38175 -0.35371 -0.35002 -0.34359 -0.33548 -0.32499 -0.31278 -0.29785 -0.27689 -0.25455 -0.24436 -0.23277 -0.22558 -0.22507 -0.21803 -0.18600 -0.10426 -0.09103 -0.05259 -0.04692 -0.03508 -0.00150 0.03465 0.04641 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.04043 0.94944 0.97612 0.90487 0.94498 0.70213 0.60450 0.64648 0.03339 0.03311 0.03831 1.13223 0.85940 0.93765 0.88880 1.04666 1.25248 1.17678 0.16209 0.38825 0.35468 1.15902 0.83122 0.82016 0.68663 1.06864 0.99338 1.09668 0.28457 0.15126 0.32067 1.15988 0.83017 0.89299 0.77982 0.90045 0.99971 0.98321 0.07873 0.17834 0.21744 1.15976 0.83023 0.88623 0.75567 0.98393 0.91837 1.00162 0.13463 0.06152 0.18902 1.15940 0.83070 0.89372 0.45190 1.01910 1.02581 1.01182 0.16813 0.13248 0.29298 1.16046 0.82953 0.95935 0.80700 0.93681 0.94732 0.80079 0.19708 0.18974 0.17613 1.17425 0.81421 0.73490 0.59398 0.84520 0.91075 0.91224 0.11509 0.13301 0.15600 1.17435 0.81400 0.77828 0.18561 0.89088 0.84088 0.85551 0.03033 0.00650 0.11097 1.17430 0.81416 0.73674 0.63979 0.92372 0.81150 0.92144 0.18055 0.11054 0.18170 1.17464 0.81379 0.73662 0.81163 0.81586 0.86753 0.76334 0.19127 0.15533 0.16828 1.17435 0.81400 0.77592 0.24254 0.83170 0.84001 0.91141 -0.09508 0.15492 0.01533 1.17429 0.81405 0.75392 0.48967 0.95265 0.81591 0.89127 0.12520 0.18171 0.11002 1.17431 0.81408 0.75057 0.53449 0.90245 0.82896 0.91727 0.04996 0.20646 0.21183 1.17438 0.81408 0.75579 0.52798 0.91506 0.80268 0.90588 -0.03135 0.21190 0.17322 1.17439 0.81414 0.75798 0.50539 0.93462 0.79730 0.89103 0.11126 0.16172 0.04201 1.17437 0.81415 0.75508 0.52030 0.93271 0.80970 0.88717 0.10418 0.19800 0.05305 0.52120 0.24314 0.52154 0.24715 0.51851 0.24657 0.51799 0.24370 0.48922 0.17695 0.51763 0.19884 0.51480 0.22188 0.51955 0.24183 0.51907 0.24023 0.51955 0.24164 1.2368 4.9016 -0.9337 5.1407 -104.4268 -112.3603 -112.2390 -5.1064 2.7575 3.1533 5.2486 -2.6849 -2.5636 -5.1064 2.7575 3.1533 117.1896 100.3953 72.1782 3.0222 69.7964 5.3961 42.5288 34.4983 23.4050 3.2001 -3216.2360 -1999.9175 -857.2169 -172.1650 -135.0062 -130.0890 -140.2601 -123.5930 -156.1494 -883.5575 -707.0743 -430.0608 1.0318 -15.4565 -48.4372 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 333.04436999999984 AuxInfo=1/0/N:17,15,16,13,14,8,10,12,9,11,1,7,3,4,5,6,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,12.1,14.2,15.2,16.2/rA:27IONN2N2N2N1CC3CCC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s6;s3;s3s4;s4s8;s1s2s5s9;s2;s12;s12;s13;s14;s15s16;s8;s8;s10;s10;s3;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.954190 0.000000 3.556783 2.885020 0.000000 4.050009 3.632145 2.305879 0.000000 3.147979 2.450258 3.704219 2.768245 0.000000 3.481323 2.893658 4.807245 4.034487 1.270116 0.000000 4.252116 3.797462 5.957199 5.189118 2.440146 1.181285 0.000000 4.757801 4.308801 1.479955 2.485599 4.744310 5.954330 7.132243 0.000000 3.116479 2.475401 1.386820 1.317961 2.422225 3.616129 4.793704 2.339687 0.000000 5.019105 4.632490 2.357753 1.507548 4.244816 5.514474 6.679489 1.579008 2.251082 0.000000 2.331778 1.456653 2.495285 2.499470 1.442131 2.346499 3.473674 3.765468 1.509419 3.726762 0.000000 4.379738 1.440665 3.389574 4.017495 3.102703 3.536126 4.347693 4.604431 3.087514 4.872784 2.500873 0.000000 5.208523 2.532161 3.684954 3.656845 3.133170 3.734450 4.576490 4.569597 3.168245 4.473723 2.970572 1.412942 0.000000 5.223937 2.383134 4.335835 5.352142 4.408000 4.624670 5.238058 5.541204 4.339426 6.057526 3.733707 1.412108 2.466148 0.000000 6.588805 3.789303 4.799200 4.825659 4.470870 4.945755 5.632909 5.489548 4.467728 5.420580 4.382069 2.427842 1.415190 2.824067 0.000000 6.600036 3.694603 5.313010 6.199529 5.432921 5.641777 6.176788 6.316418 5.356106 6.777328 4.927456 2.433741 2.839942 1.410102 2.442981 0.000000 7.192261 4.249106 5.514271 5.985228 5.465792 5.783733 6.355323 6.298352 5.414972 6.506643 5.194932 2.813835 2.461683 2.451704 1.412193 1.415762 0.000000 4.883199 5.007405 2.145565 3.210065 5.440156 6.620050 7.784732 1.106826 3.063669 2.243758 4.402690 5.497114 5.602730 6.374027 6.564168 7.229418 7.318573 0.000000 5.657677 4.757601 2.146412 3.273417 5.459823 6.650505 7.817579 1.105027 3.124667 2.247475 4.479434 4.759423 4.630784 5.522604 5.297749 6.089216 5.991961 1.796101 0.000000 5.964046 5.148683 3.095237 2.136058 4.736648 5.988568 7.125263 2.241457 2.980421 1.105004 4.380978 5.090394 4.417236 6.238732 5.120873 6.744442 6.259690 3.026746 2.418009 0.000000 5.351668 5.485571 3.159067 2.136493 4.836076 6.080400 7.216480 2.243832 3.017908 1.103811 4.419101 5.875813 5.505956 7.086314 6.483030 7.858969 7.598707 2.416564 2.984948 1.782586 0.000000 3.424172 2.702638 1.017498 3.259126 4.127067 5.067387 6.149556 2.229289 2.138870 3.355418 2.743850 3.300167 3.942355 3.969862 5.007037 5.030920 5.479850 2.641182 2.658897 4.057818 4.109421 0.000000 5.022691 2.826173 3.513262 2.843742 2.562565 3.373769 4.315562 4.239278 2.689823 3.797025 2.690921 2.194310 1.093516 3.462460 2.178893 3.933383 3.448567 5.272307 4.452985 3.724078 4.754497 4.024914 0.000000 5.002563 2.541202 4.611617 5.894463 4.820480 4.920619 5.456770 5.917963 4.738669 6.600661 3.995314 2.166768 3.445517 1.094139 3.917883 2.192659 3.453607 6.613485 5.966510 6.922299 7.574340 4.036166 4.352599 0.000000 7.341799 4.689459 5.380691 5.045982 4.943707 5.466025 6.132582 5.847904 4.965801 5.551104 5.049167 3.418595 2.167829 3.919567 1.095520 3.438095 2.178266 6.951601 5.605568 5.057005 6.566062 5.741602 2.491261 5.013312 0.000000 7.358191 4.551726 6.179036 7.239097 6.433247 6.556193 7.002364 7.179945 6.338411 7.762132 5.875048 3.425164 3.935264 2.168774 3.438646 1.095344 2.183379 8.039341 6.887961 7.735900 8.843797 5.776968 5.028705 2.522774 4.348141 0.000000 8.286869 5.343443 6.484761 6.910422 6.482418 6.772606 7.281056 7.151193 6.426434 7.338053 6.271374 3.908683 3.451897 3.443534 2.179789 2.182606 1.094851 8.181159 6.733987 6.972973 8.429018 6.462455 4.349413 4.362256 2.512924 2.518939 0.000000 0.4353290 0.2425445 0.2012901 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 189 190 190 190 190 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7381 NPrTT= 37773 LenC2= 6864 LenP2D= 22985. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 191 RedAO= T EigKep= 9.81D-04 NBF= 191 NBsUse= 191 1.00D-06 EigRej= -1.00D+00 NBFU= 191 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 190 190 190 190 190 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -746.101968310217 -745.169490670978 0.932477639238 -745.863733895987 -0.694243225009 -745.805203319246 0.058530576741 -746.353871010892 -0.548667691647 -746.368325253318 -0.014454242425 -746.385204498489 -0.016879245171 -746.387971984137 -0.002767485648 -746.388070362695 -0.000098378559 -746.388087488617 -0.000017125922 -746.388088964590 -0.000001475973 -746.388089328616 -0.000000364027 -746.388089365265 -0.000000036649 -746.388089368845 -0.000000003580 -746.388089370107 -0.000000001262 -746.388089370763 -0.000000000656 -746.388089370968 -0.000000000205 -746.388089370990 -0.000000000023 -746.388089371013 -0.000000000023 -746.388089371 19 7.361192143001e+02 -4.037426963185e+03 1.403607614498e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=171782803. IVT= 130339 IEndB= 130339 NGot= 402653184 MDV= 234409230 LenX= 234409230 LenY= 234372308 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18336 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 4.86610230e-01 1.92842310e+00 -3.67338383e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 53 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.010093413 -0.018700005 -0.024022937 -0.015647911 -0.019537023 -0.026048808 0.018474484 0.007591891 -0.021331625 -0.007501927 0.006713875 0.007205873 -0.008078408 0.030606047 0.003872375 -0.036863639 0.049259265 -0.013237111 0.060499699 -0.071070450 0.005406997 -0.012907473 0.017045071 -0.000347567 0.015228329 -0.020305755 0.013575876 -0.013433611 -0.002852916 0.012541093 -0.016841150 -0.011462026 0.011765641 0.014906823 0.010720181 0.019720381 -0.002258158 0.011816214 0.017824046 0.003734929 -0.007446460 -0.016942604 0.001029879 0.003803807 0.005802745 0.006209271 0.000887390 -0.004036754 0.012681144 0.006286248 0.006994521 -0.004991402 0.004861438 -0.005701850 0.001255998 0.008989501 0.000825061 -0.002009042 0.000262576 0.006773145 -0.006206210 -0.002439530 0.001789708 0.004105329 -0.002497598 -0.002623956 -0.007881930 -0.002629386 0.000408027 -0.002246090 -0.003822763 -0.004754115 -0.001250637 0.002547822 0.005351996 0.004820949 -0.000956529 -0.003506409 0.005264166 0.002329113 0.002696252 0.071070450 0.016352582 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -746.417207936698 -746.417502915111 -0.000294978413 -746.417481739676 0.000021175435 -746.417505253419 -0.000023513744 -746.417505432141 -0.000000178722 -746.417505674154 -0.000000242013 -746.417505724273 -0.000000050119 -746.417505725117 -0.000000000844 -746.417505725365 -0.000000000248 -746.417505725364 0.000000000001 -746.417505725355 0.000000000010 -746.417505725 11 7.349363228874e+02 -3.994766134210e+03 1.383130018152e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=171782803. IVT= 130339 IEndB= 130339 NGot= 402653184 MDV= 234409230 LenX= 234409230 LenY= 234372308 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18336 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 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23 24 25 26 27 I O N N N N N C C C C C C C C C C H H H H H H H H H H 0.036674 -0.233214 -0.428774 -0.069048 0.041731 0.054468 -0.016049 -0.361885 0.323230 -0.487415 -0.363571 0.352345 -0.294691 -0.391744 -0.239074 -0.193915 -0.250329 0.231752 0.231667 0.237120 0.243133 0.328640 0.291040 0.259800 0.231731 0.233738 0.232641 0.00000 2.05346174e-01 1.91956863e+00 -3.79049801e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5219 4.8791 -0.9634 5.0006 -105.3794 -113.9451 -110.8871 -3.5890 2.7394 0.7576 4.6912 -3.8746 -0.8165 -3.5890 2.7394 0.7576 113.5983 134.1277 79.5126 14.9697 81.7449 11.9523 46.2025 44.6641 29.3715 2.1643 -2949.6846 -2472.9354 -1083.1377 -249.8821 -236.2567 -246.1270 -168.3265 -185.2034 -192.1967 -844.0274 -679.2071 -545.0895 -39.9423 -54.5164 -71.3044 0 -746.4175057 3.903E-9 1.065E-4 3.4877579,-2.8806852,-0.6070727,-2.6683062,2.0367103,0.5632529 C01 [X(C10H10I1N5O1)] 0.2053462 1.9195686 -0.3790498 @ 0.000022854 -0.000005799 0.000042807 0.000023637 -0.000065873 -0.000192524 0.000128325 0.000246144 0.000192504 -0.000005677 0.000019955 -0.000018554 -0.000043459 0.000133695 -0.000079683 0.000197745 -0.000457230 0.000177117 -0.000146068 0.000340729 -0.000141971 0.000046198 -0.000113456 -0.000098177 -0.000061206 -0.000031976 -0.000105697 0.000002186 -0.000055307 0.000025301 -0.000138909 -0.000119699 0.000076930 0.000271810 0.000179391 0.000098323 -0.000070242 -0.000075419 -0.000079305 -0.000104563 -0.000065534 0.000024831 -0.000065816 -0.000011656 0.000083338 0.000052290 0.000058741 0.000013491 0.000045148 -0.000011027 -0.000044831 0.000001514 0.000044446 -0.000014824 0.000000744 0.000020318 0.000041957 -0.000017447 0.000007608 0.000013916 -0.000017847 -0.000000319 0.000016797 -0.000144232 -0.000080450 -0.000077797 -0.000025999 -0.000000909 0.000019255 0.000018945 0.000019677 -0.000008217 0.000012310 0.000004630 0.000005101 0.000011154 0.000004807 0.000014397 0.000006607 0.000014513 0.000015517 333.04436999999984 AuxInfo=1/0/N:17,15,16,13,14,8,10,12,9,11,1,7,3,4,5,6,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,12.1,14.2,15.2,16.2/rA:27IONN2N2N2N1CC3CCC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s6;s3;s3s4;s4s8;s1s2s5s9;s2;s12;s12;s13;s14;s15s16;s8;s8;s10;s10;s3;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000132892 EM64L-G09RevD.01 9-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H10IN5O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 333.04436999999984 0 1 AuxInfo=1/0/N:17,15,16,13,14,8,10,12,9,11,1,7,3,4,5,6,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,12.1,14.2,15.2,16.2/rA:27IONN2N2N2N1CC3CCC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s6;s3;s3s4;s4s8;s1s2s5s9;s2;s12;s12;s13;s14;s15s16;s8;s8;s10;s10;s3;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13967.inp" -scrdir="/scratch/" chk=000132892-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000132892 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 127 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 126.9004000 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000395 0.000118 0.103897 0.033138 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.310871e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1130.2823034831 191 443 191 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 333.04436999999984 AuxInfo=1/0/N:17,15,16,13,14,8,10,12,9,11,1,7,3,4,5,6,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,12.1,14.2,15.2,16.2/rA:27IONN2N2N2N1CC3CCC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s6;s3;s3s4;s4s8;s1s2s5s9;s2;s12;s12;s13;s14;s15s16;s8;s8;s10;s10;s3;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.954190 0.000000 3.556783 2.885020 0.000000 4.050008 3.632144 2.305878 0.000000 3.147979 2.450259 3.704219 2.768245 0.000000 3.481323 2.893659 4.807245 4.034487 1.270116 0.000000 4.252115 3.797462 5.957198 5.189117 2.440145 1.181284 0.000000 4.757802 4.308801 1.479955 2.485599 4.744310 5.954331 7.132242 0.000000 3.116479 2.475400 1.386819 1.317961 2.422224 3.616129 4.793703 2.339688 0.000000 5.019105 4.632490 2.357753 1.507549 4.244816 5.514474 6.679489 1.579008 2.251082 0.000000 2.331778 1.456652 2.495285 2.499470 1.442131 2.346498 3.473673 3.765468 1.509419 3.726763 0.000000 4.379739 1.440666 3.389573 4.017494 3.102703 3.536126 4.347693 4.604431 3.087514 4.872784 2.500873 0.000000 5.208524 2.532162 3.684954 3.656845 3.133171 3.734451 4.576490 4.569597 3.168244 4.473723 2.970573 1.412942 0.000000 5.223937 2.383134 4.335835 5.352142 4.408000 4.624670 5.238058 5.541203 4.339425 6.057526 3.733707 1.412108 2.466149 0.000000 6.588805 3.789304 4.799200 4.825659 4.470870 4.945755 5.632909 5.489548 4.467728 5.420580 4.382070 2.427842 1.415190 2.824068 0.000000 6.600036 3.694603 5.313010 6.199529 5.432921 5.641777 6.176787 6.316417 5.356106 6.777328 4.927455 2.433741 2.839942 1.410101 2.442981 0.000000 7.192261 4.249107 5.514272 5.985228 5.465792 5.783733 6.355323 6.298352 5.414972 6.506643 5.194933 2.813835 2.461683 2.451704 1.412194 1.415762 0.000000 4.883199 5.007405 2.145565 3.210065 5.440156 6.620050 7.784732 1.106826 3.063669 2.243758 4.402691 5.497114 5.602731 6.374027 6.564168 7.229418 7.318574 0.000000 5.657678 4.757601 2.146413 3.273417 5.459824 6.650505 7.817579 1.105027 3.124667 2.247474 4.479434 4.759423 4.630785 5.522604 5.297749 6.089216 5.991961 1.796101 0.000000 5.964047 5.148683 3.095237 2.136059 4.736648 5.988568 7.125263 2.241457 2.980422 1.105004 4.380979 5.090393 4.417237 6.238732 5.120874 6.744442 6.259690 3.026746 2.418010 0.000000 5.351667 5.485570 3.159067 2.136492 4.836076 6.080400 7.216479 2.243832 3.017908 1.103811 4.419102 5.875812 5.505956 7.086314 6.483030 7.858969 7.598707 2.416565 2.984948 1.782586 0.000000 3.424172 2.702638 1.017498 3.259126 4.127067 5.067387 6.149555 2.229288 2.138870 3.355417 2.743851 3.300167 3.942356 3.969862 5.007038 5.030920 5.479851 2.641182 2.658897 4.057818 4.109421 0.000000 5.022691 2.826173 3.513262 2.843743 2.562565 3.373769 4.315561 4.239278 2.689823 3.797026 2.690921 2.194309 1.093516 3.462460 2.178893 3.933383 3.448567 5.272308 4.452985 3.724078 4.754497 4.024914 0.000000 5.002563 2.541202 4.611617 5.894463 4.820480 4.920619 5.456769 5.917962 4.738669 6.600662 3.995314 2.166769 3.445518 1.094139 3.917884 2.192659 3.453608 6.613485 5.966510 6.922299 7.574339 4.036166 4.352599 0.000000 7.341799 4.689460 5.380691 5.045983 4.943707 5.466025 6.132583 5.847904 4.965801 5.551105 5.049167 3.418595 2.167828 3.919568 1.095520 3.438095 2.178266 6.951602 5.605569 5.057005 6.566062 5.741603 2.491261 5.013313 0.000000 7.358192 4.551727 6.179036 7.239097 6.433248 6.556194 7.002365 7.179944 6.338410 7.762133 5.875048 3.425165 3.935264 2.168774 3.438647 1.095345 2.183379 8.039341 6.887961 7.735900 8.843797 5.776969 5.028705 2.522774 4.348141 0.000000 8.286869 5.343443 6.484761 6.910421 6.482418 6.772605 7.281056 7.151192 6.426434 7.338053 6.271374 3.908683 3.451897 3.443534 2.179789 2.182606 1.094850 8.181159 6.733987 6.972973 8.429018 6.462455 4.349413 4.362256 2.512924 2.518939 0.000000 C10H10IN5O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 333.04436999999984 AuxInfo=1/0/N:17,15,16,13,14,8,10,12,9,11,1,7,3,4,5,6,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,12.1,14.2,15.2,16.2/rA:27IONN2N2N2N1CC3CCC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s6;s3;s3s4;s4s8;s1s2s5s9;s2;s12;s12;s13;s14;s15s16;s8;s8;s10;s10;s3;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4353291 0.2425445 0.2012901 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7381 NPrTT= 37773 LenC2= 6864 LenP2D= 22985. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 191 RedAO= T EigKep= 9.81D-04 NBF= 191 NBsUse= 191 1.00D-06 EigRej= -1.00D+00 NBFU= 191 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 190 190 190 190 190 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -746.143513207940 -745.114937459583 1.028575748357 -745.802253271563 -0.687315811980 -744.861509606855 0.940743664708 -746.376995767153 -1.515486160298 -746.330030053306 0.046965713846 -746.409610774027 -0.079580720721 -746.416790485089 -0.007179711062 -746.417455698787 -0.000665213698 -746.417470980304 -0.000015281518 -746.417487890308 -0.000016910004 -746.417488429351 -0.000000539043 -746.417489280987 -0.000000851635 -746.417489798167 -0.000000517181 -746.417490054267 -0.000000256100 -746.417490098967 -0.000000044700 -746.417490100694 -0.000000001727 -746.417490101151 -0.000000000457 -746.417490101169 -0.000000000018 -746.417490101181 -0.000000000012 -746.417490101 20 7.349362804926e+02 -3.994766311307e+03 1.383130237231e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=171783115. IVT= 130651 IEndB= 130651 NGot= 402653184 MDV= 234408918 LenX= 234408918 LenY= 234371996 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18336 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652719 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=171660749. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18336 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 82 vectors produced by pass 0 Test12= 9.36D-15 1.19D-09 XBig12= 5.16D+02 1.16D+01. AX will form 82 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.36D-15 1.19D-09 XBig12= 9.12D+02 1.05D+01. 81 vectors produced by pass 2 Test12= 9.36D-15 1.19D-09 XBig12= 3.82D+00 2.31D-01. 81 vectors produced by pass 3 Test12= 9.36D-15 1.19D-09 XBig12= 2.48D-03 5.05D-03. 67 vectors produced by pass 4 Test12= 9.36D-15 1.19D-09 XBig12= 5.69D-07 6.41D-05. 12 vectors produced by pass 5 Test12= 9.36D-15 1.19D-09 XBig12= 8.64D-11 8.79D-07. 3 vectors produced by pass 6 Test12= 9.36D-15 1.19D-09 XBig12= 1.04D-14 1.51D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 407 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 205.838 9.288 176.787 13.694 3.531 150.631 365.945 30.954 383.607 59.973 22.010 347.264 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1720.400S Sun Jul 9 12:22:16 2017 -18.82431 -14.18526 -14.10925 -14.08780 -14.03054 -13.99465 -10.07579 -9.99192 -9.98220 -9.95084 -9.93567 -9.92057 -9.92020 -9.91872 -9.91857 -9.91474 -1.07565 -1.00580 -0.93290 -0.91775 -0.79817 -0.79087 -0.74609 -0.69143 -0.69045 -0.67097 -0.62969 -0.58767 -0.57224 -0.56258 -0.56019 -0.52267 -0.51501 -0.47957 -0.46928 -0.45640 -0.44545 -0.43087 -0.41772 -0.40957 -0.40128 -0.39427 -0.39165 -0.38234 -0.36951 -0.35574 -0.35306 -0.34187 -0.33257 -0.31666 -0.31081 -0.30250 -0.27707 -0.25567 -0.23973 -0.23499 -0.23094 -0.22683 -0.21680 -0.19353 -0.12896 -0.10189 -0.06132 -0.05011 -0.04307 -0.02378 0.02801 0.04376 0.04780 0.05093 0.06321 0.07019 0.08693 0.09421 0.09966 0.10325 0.10778 0.12433 0.13046 0.14026 0.14375 0.14747 0.15271 0.16094 0.16973 0.19934 0.20806 0.21800 0.22019 0.22794 0.23948 0.24500 0.25137 0.25195 0.26374 0.27342 0.28358 0.29781 0.30905 0.32130 0.32596 0.32705 0.33473 0.34028 0.35034 0.35445 0.36015 0.36559 0.37359 0.38383 0.38877 0.39464 0.39732 0.41198 0.41506 0.42169 0.43216 0.43540 0.43899 0.45473 0.46802 0.47226 0.47886 0.49534 0.51152 0.53215 0.53274 0.55497 0.56740 0.59119 0.60053 0.60993 0.61301 0.62502 0.63501 0.65695 0.68387 0.69185 0.70315 0.71325 0.75969 0.77299 0.77725 0.81935 0.84150 0.85548 0.88246 0.89129 0.90977 0.93100 0.93562 0.94200 0.96540 0.98054 0.98665 1.01949 1.02955 1.05889 1.10927 1.12391 1.13250 1.16088 1.17235 1.18096 1.23644 1.30089 1.30617 1.35895 1.37702 1.39953 1.48419 1.49490 1.56904 1.77802 12.57626 22.25864 22.41643 22.51056 22.51957 22.54229 22.57369 22.59889 22.61902 22.66392 22.76022 31.13267 31.47893 31.48477 31.51195 31.57802 41.54399 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 I O N N N N N C C C C C C C C C C H H H H H H H H H H 0.036691 -0.233197 -0.428695 -0.069064 0.041802 0.054416 -0.016049 -0.361974 0.323398 -0.487392 -0.363750 0.352225 -0.294688 -0.391732 -0.239100 -0.193931 -0.250305 0.231740 0.231680 0.237122 0.243129 0.328608 0.291089 0.259849 0.231745 0.233755 0.232628 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 I O N N N N N C C C C C C C C C C 0.036691 -0.233197 -0.100087 -0.069064 0.041802 0.054416 -0.016049 0.101446 0.323398 -0.007141 -0.363750 0.352225 -0.003598 -0.131883 -0.007355 0.039824 -0.017678 0.00000 1.08824294e+00 1.27547684e+00 -1.02918836e+00 2.05838036e+02 9.28841899e+00 1.76787425e+02 1.36936687e+01 3.53074271e+00 1.50631395e+02 -0.0007 -0.0006 -0.0005 0.8323 4.5982 9.0520 23.9867 41.6283 50.6062 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.8536 41.5702 50.6023 55.8803 67.5275 69.8917 101.3008 109.2601 152.0577 164.7600 221.4606 229.0172 271.9230 292.0987 328.0422 381.2644 409.2132 419.4643 475.9111 493.0987 501.4045 530.7932 598.3970 607.4360 684.4435 691.4174 727.1586 742.0595 757.7702 796.6732 821.2646 834.7185 860.6128 907.4613 913.8590 924.4513 950.4793 970.3511 985.9013 989.9148 1018.1696 1024.0599 1070.7814 1075.2264 1084.9394 1144.7075 1169.5574 1170.5104 1191.6002 1213.1936 1250.1278 1279.5427 1282.4222 1320.0572 1323.3383 1384.2876 1443.0105 1458.6312 1460.9516 1473.1311 1507.1554 1562.7637 1593.7627 1606.8410 2054.5737 2982.9829 3011.2702 3035.0833 3068.7778 3133.9283 3143.4072 3159.8414 3168.6756 3176.1654 3611.9861 5.6364 2.2704 7.2660 4.2610 6.4040 10.0112 3.8579 8.2837 10.9112 5.6348 6.0320 5.4835 10.4914 5.3101 7.6848 1.1404 2.9411 9.0135 11.3262 3.8630 6.3396 9.5836 6.6802 6.6120 9.2816 2.4476 5.6276 7.2840 1.4806 8.5460 1.2801 1.2560 7.5081 1.4405 6.3690 4.3346 6.9408 1.3701 6.2046 1.3043 3.7422 2.3262 3.5456 1.8029 1.5605 3.3690 1.1281 1.0856 1.1407 1.0855 1.4581 2.4925 2.1899 1.3702 1.8129 8.7940 2.2785 2.1132 1.1735 2.1216 1.1995 6.9262 6.1312 6.5807 13.9927 1.0588 1.0630 1.1045 1.1059 1.0852 1.0896 1.0934 1.0959 1.1009 1.0805 0.0019 0.0023 0.0110 0.0078 0.0172 0.0288 0.0233 0.0583 0.1486 0.0901 0.1743 0.1695 0.4571 0.2669 0.4872 0.0977 0.2902 0.9344 1.5114 0.5534 0.9391 1.5908 1.4093 1.4374 2.5618 0.6894 1.7532 2.3632 0.5009 3.1958 0.5087 0.5156 3.2764 0.6989 3.1339 2.1826 3.6944 0.7601 3.5533 0.7530 2.2857 1.4373 2.3952 1.2281 1.0823 2.6010 0.9092 0.8763 0.9543 0.9413 1.3426 2.4043 2.1219 1.4067 1.8706 9.9287 2.7954 2.6490 1.4757 2.7127 1.6053 9.9662 9.1758 10.0107 34.8012 5.5511 5.6790 5.9943 6.1364 6.2796 6.3433 6.4319 6.4832 6.5432 8.3057 0.3308 5.4431 0.4960 0.1174 0.4079 0.6101 0.8234 0.5992 8.7147 4.9979 3.5411 2.9892 3.2167 8.6508 6.7372 103.8730 0.0407 0.7201 44.8188 12.5027 33.1786 4.1920 44.4606 3.3350 8.6771 28.1616 8.2088 77.9094 96.0295 187.6186 6.9661 0.3188 81.7910 9.9175 175.8576 73.1288 89.3343 0.2584 1.0059 0.7431 12.9072 43.8946 64.5176 10.5017 19.0486 173.0874 5.0169 5.3676 4.2436 0.7695 16.8265 209.5424 47.8795 12.5036 54.8616 5.8021 5.6410 43.6411 7.5470 98.6679 14.7642 52.8693 42.6356 28.3561 414.5857 68.5845 50.1354 17.4538 35.3515 0.2952 13.4875 17.9894 5.9428 11.6246 39.2109 53 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.01 0.01 0.00 0.11 -0.08 -0.07 0.09 0.01 -0.08 0.03 0.02 0.07 0.02 -0.05 0.15 0.01 -0.08 0.22 0.00 -0.11 -0.18 0.09 0.04 -0.05 0.06 0.00 -0.14 0.05 0.04 0.01 0.05 -0.03 0.01 0.00 -0.02 0.01 0.06 -0.06 0.01 -0.16 0.07 0.02 -0.05 0.00 0.01 -0.27 0.12 0.01 -0.22 0.09 -0.23 0.03 0.08 -0.23 0.17 0.03 -0.14 0.07 0.03 -0.15 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